4-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 831250
• 分子式: C20H35N7
• 平均质量: 373.5388
• 单一同位素质量: 373.29539416
• SMILES: n1c(cc(nc1N)N1CCC(C(N2CCN(CC2)C)C)CC1)N1CCCC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)c1cc(nc(n1)N)N1CCCC1)C
• InChI: InChI=1S/C20H35N7/c1-16(25-13-11-24(2)12-14-25)17-5-9-27(10-6-17)19-15-18(22-20(21)23-19)26-7-3-4-8-26/h15-17H,3-14H2,1-2H3,(H2,21,22,23)
• InChIKey: OUAWPSXIAYRWNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 4-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-6-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.030392
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1514952
• LogD (pH = 7.4): 0.26618937
• Log P: 2.4614973
• 摩尔折射率: 115.1319 cm^3
• 极化性: 42.280277 Å^3
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.76
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 4